1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea

C13H20N4O3S — CID 154477289

IUPAC1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESC#CC(C)(C)c1nnc(NC(=O)N(C)CC(OC)OC)s1
InChIInChI=1S/C13H20N4O3S/c1-7-13(2,3)10-15-16-11(21-10)14-12(18)17(4)8-9(19-5)20-6/h1,9H,8H2,2-6H3,(H,14,16,18)
InChIKeyDQWVHSTVPPGYGE-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.53
Rot. Bonds6

About 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea

1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 154477289) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID154477289
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESC#CC(C)(C)c1nnc(NC(=O)N(C)CC(OC)OC)s1
InChIInChI=1S/C13H20N4O3S/c1-7-13(2,3)10-15-16-11(21-10)14-12(18)17(4)8-9(19-5)20-6/h1,9H,8H2,2-6H3,(H,14,16,18)
InChIKeyDQWVHSTVPPGYGE-UHFFFAOYSA-N
XLogP1.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 154477289) is 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea is C#CC(C)(C)c1nnc(NC(=O)N(C)CC(OC)OC)s1.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is DQWVHSTVPPGYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-7-13(2,3)10-15-16-11(21-10)14-12(18)17(4)8-9(19-5)20-6/h1,9H,8H2,2-6H3,(H,14,16,18).
What are the key properties of 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 312.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-1-methyl-3-[5-(2-methylbut-3-yn-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 154477289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).